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Semagacestat 10mg

CAT: 0628-A10836-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A10836-10Size:10 mg
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CAS Number
425386-60-3

Chemical Information

Semagacestat

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide is a peptide.

CAS Number425386-60-3
PubChem CID9843750
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
Molecular FormulaC19H27N3O4
Molecular Weight361.4
XLogP1.3
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity537
SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O
InChI
InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
InChIKey
PKXWXXPNHIWQHW-RCBQFDQVSA-N
Chemical Structure
2D Structure
2D structure of Semagacestat
CAS: 425386-60-3
CID: 9843750
Formula: C19H27N3O4
MW: 361.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.4
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass361.20015635
Monoisotopic Mass361.20015635
Topological Polar Surface Area98.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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